3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene

C30H38 — CID 158139554

IUPAC3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene
SMILESCC(C)(C)C1=CC(c2cc3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)ccc2C3)C=C1
InChIInChI=1S/C30H38/c1-28(2,3)22-12-11-20(15-22)26-16-21-14-19-10-13-23(29(4,5)6)17-24(19)25(21)18-27(26)30(7,8)9/h10-13,15-18,20H,14H2,1-9H3
InChIKeyKDRQUCBHJXHKTE-UHFFFAOYSA-N
MW398.63 g/mol
LogP8.48
Rot. Bonds1

About 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene

3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene (PubChem CID 158139554) has the molecular formula C30H38 and a molecular weight of 398.63 g/mol. Its IUPAC name is 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene
PubChem CID158139554
Molecular FormulaC30H38
Molecular Weight398.63 g/mol
Exact Mass398.30
IUPAC Name3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene
SMILESCC(C)(C)C1=CC(c2cc3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)ccc2C3)C=C1
InChIInChI=1S/C30H38/c1-28(2,3)22-12-11-20(15-22)26-16-21-14-19-10-13-23(29(4,5)6)17-24(19)25(21)18-27(26)30(7,8)9/h10-13,15-18,20H,14H2,1-9H3
InChIKeyKDRQUCBHJXHKTE-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,6-ditert-butyl-2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-9H-fluorene
CID 158950739
2,6-ditert-butyl-9H-fluorene;dichlorotitanium
CID 174369876
3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
CID 131725126
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium
CID 173230952
2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 88592782
3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium
CID 174719542
CID 161189718
CID 161189718
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
CID 172713577
6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene
CID 12066705
2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride
CID 87274014
bis(2-tert-butyl-5-methylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dimethylsilylidenehafnium(2+));dichloride
CID 173384985

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene (CID 158139554) is 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene is CC(C)(C)C1=CC(c2cc3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)ccc2C3)C=C1.
What is the InChIKey of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene?
The InChIKey is KDRQUCBHJXHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38/c1-28(2,3)22-12-11-20(15-22)26-16-21-14-19-10-13-23(29(4,5)6)17-24(19)25(21)18-27(26)30(7,8)9/h10-13,15-18,20H,14H2,1-9H3.
What are the key properties of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene?
3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene has a molecular weight of 398.63 g/mol, XLogP of 8.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene is sourced from PubChem (CID 158139554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).